Dirac's equation and its implications for density functional theory based calculations of materials containing heavy elements

doi:10.1103/PhysRevB.101.085114

Title: Dirac's equation and its implications for density functional theory based calculations of materials containing heavy elements

Authors:

;

; Battelle, Torey E.;

Publication Date:: 2020-02-11

Sponsoring Org.:: USDOE

OSTI Identifier:: 1599520

Grant/Contract Number:: 89233218CNA000001; NA0003525

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 101 Journal Issue: 8; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Rehn, Daniel A., Wills, John M., Battelle, Torey E., and Mattsson, Ann E. Dirac's equation and its implications for density functional theory based calculations of materials containing heavy elements.  United States: N. p., 2020. 
        Web.  doi:10.1103/PhysRevB.101.085114.

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                    Rehn, Daniel A., Wills, John M., Battelle, Torey E., & Mattsson, Ann E. Dirac's equation and its implications for density functional theory based calculations of materials containing heavy elements.  United States.  doi:10.1103/PhysRevB.101.085114.

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                    Rehn, Daniel A., Wills, John M., Battelle, Torey E., and Mattsson, Ann E. Tue .  
        "Dirac's equation and its implications for density functional theory based calculations of materials containing heavy elements".  United States.  doi:10.1103/PhysRevB.101.085114.

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@article{osti_1599520,

  title        = {Dirac's equation and its implications for density functional theory based calculations of materials containing heavy elements},

  author       = {Rehn, Daniel A. and Wills, John M. and Battelle, Torey E. and Mattsson, Ann E.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.101.085114},

  journal      = {Physical Review B},

  number       = 8,

  volume       = 101,

  place        = {United States},

  year         = {2020},

  month        = {2}

}

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DOI: 10.1103/PhysRevB.101.085114

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Title: Dirac's equation and its implications for density functional theory based calculations of materials containing heavy elements

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Calculation of the lattice constant of solids with semilocal functionals journal, February 2009

Density-functional calculation of effective Coulomb interactions in metals journal, April 1991

A technique for relativistic spin-polarised calculations journal, August 1977

DENSITY FUNCTIONAL THEORY: In Pursuit of the journal, October 2002

Modeling and simulation of nuclear fuel materials journal, January 2010

One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory journal, August 2017

The Beijing Density Functional (BDF) Program Package: Methodologies and Applications journal, June 2003

exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory journal, August 2014

Electronic properties of f -electron metals using the generalized gradient approximation journal, September 1994

Recent advances and perspectives in four-component Dirac–Kohn–Sham calculations journal, January 2011

Relativistic density functional theory using Gaussian basis sets journal, September 2002

First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method journal, January 1997

Exact two-component relativistic energy band theory and application journal, January 2016

The Compressibility of Media under Extreme Pressures journal, September 1944

α-γ transition in Ce. II. A detailed analysis of the Kondo volume-collapse model journal, September 1992

First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory journal, September 1997

Electronic structure calculations with dynamical mean-field theory journal, August 2006

Reproducibility in density functional theory calculations of solids journal, March 2016

Functional designed to include surface effects in self-consistent density functional theory journal, August 2005

MAGIC: An integrated computational environment for the modelling of heavy-atom chemistry journal, July 2000

A linearised relativistic augmented-plane-wave method utilising approximate pure spin basis functions journal, May 1980

Der Strom der Diracschen Elektronentheorie journal, September 1928

First-principles analysis of a homochiral cycloidal magnetic structure in a monolayer Cr on W(110) journal, September 2014

All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions journal, May 2019

BAGEL: Brilliantly Advanced General Electronic-structure Library: BAGEL journal, August 2017

Density-Functional Calculations of α , β , γ , δ , δ ′ , and ϵ Plutonium journal, May 2004

Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme journal, January 1999

Self-Consistent Equations Including Exchange and Correlation Effects journal, November 1965

Inhomogeneous Electron Gas journal, March 1973

Calculated Phase Diagram for the γ ⇌ α Transition in Ce journal, March 1995

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems journal, July 2013

RELCI: A program for relativistic configuration interaction calculations journal, October 2002

Equations of state of six metals above 94 GPa journal, September 2004

Density-functional theory for plutonium journal, January 2019

Random-phase approximation and its applications in computational chemistry and materials science journal, June 2012

Relativistic effects in structural chemistry journal, May 1988

The GW method journal, March 1998

Inhomogeneous Electron Gas journal, November 1964

The zero‐order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules journal, October 1996

The electronic structure of actinide-containing molecules: a challenge to applied quantum chemistry journal, July 1991

Ambient pressure phase diagram of plutonium: A unified theory for α-Pu and δ-Pu journal, August 2001

Using the electron localization function to correct for confinement physics in semi-local density functional theory journal, May 2014

Electronic structure of fcc Th: Spin-orbit calculation with 6 p 1 / 2 local orbital extension journal, September 2001

All-electron four-component Dirac-Kohn-Sham procedure for large molecules and clusters containing heavy elements journal, June 2008

Accurate and simple analytic representation of the electron-gas correlation energy journal, June 1992

Linear methods in band theory journal, October 1975

A relativistic density functional formalism journal, August 1979

Ab initio molecular simulations with numeric atom-centered orbitals journal, November 2009

Inhomogeneous relativistic electron gas journal, December 1978

An MCHF atomic-structure package for large-scale calculations journal, April 2007

Volume collapse in the Kondo lattice journal, July 1982

Subsystem functionals and the missing ingredient of confinement physics in density functionals journal, September 2010

Relativistic quantum chemistry: the MOLFDIR program package journal, June 1994

Spin-orbit coupling in the actinide elements: A critical evaluation of theoretical equilibrium volumes journal, December 2000

Improved tetrahedron method for Brillouin-zone integrations journal, June 1994

The α-γ transition in cerium is a Mott transition journal, September 1974

Kondo Volume Collapse and the γ → α Transition in Cerium journal, October 1982

Generalized Gradient Approximation Made Simple
journal, October 1996

Calculation of the lattice constant of solids with semilocal functionals
journal, February 2009

Density-functional calculation of effective Coulomb interactions in metals
journal, April 1991

A technique for relativistic spin-polarised calculations
journal, August 1977

DENSITY FUNCTIONAL THEORY: In Pursuit of the
journal, October 2002

Modeling and simulation of nuclear fuel materials
journal, January 2010

One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory
journal, August 2017

The Beijing Density Functional (BDF) Program Package: Methodologies and Applications
journal, June 2003

exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory
journal, August 2014

Electronic properties of f -electron metals using the generalized gradient approximation
journal, September 1994

Recent advances and perspectives in four-component Dirac–Kohn–Sham calculations
journal, January 2011

Relativistic density functional theory using Gaussian basis sets
journal, September 2002

First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
journal, January 1997

Exact two-component relativistic energy band theory and application
journal, January 2016

The Compressibility of Media under Extreme Pressures
journal, September 1944

α-γ transition in Ce. II. A detailed analysis of the Kondo volume-collapse model
journal, September 1992

First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory
journal, September 1997

Electronic structure calculations with dynamical mean-field theory
journal, August 2006

Reproducibility in density functional theory calculations of solids
journal, March 2016

Functional designed to include surface effects in self-consistent density functional theory
journal, August 2005

MAGIC: An integrated computational environment for the modelling of heavy-atom chemistry
journal, July 2000

A linearised relativistic augmented-plane-wave method utilising approximate pure spin basis functions
journal, May 1980

Der Strom der Diracschen Elektronentheorie
journal, September 1928

First-principles analysis of a homochiral cycloidal magnetic structure in a monolayer Cr on W(110)
journal, September 2014

All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions
journal, May 2019

BAGEL: Brilliantly Advanced General Electronic-structure Library: BAGEL
journal, August 2017

Density-Functional Calculations of $α$ , $β$ , $γ$ , $δ$ , $δ^{'}$ , and $ϵ$ Plutonium
journal, May 2004

Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme
journal, January 1999

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Inhomogeneous Electron Gas
journal, March 1973

Calculated Phase Diagram for the $γ ⇌ α$ Transition in Ce
journal, March 1995

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
journal, July 2013

RELCI: A program for relativistic configuration interaction calculations
journal, October 2002

Equations of state of six metals above $94 GPa$
journal, September 2004

Density-functional theory for plutonium
journal, January 2019

Random-phase approximation and its applications in computational chemistry and materials science
journal, June 2012

Relativistic effects in structural chemistry
journal, May 1988

The GW method
journal, March 1998

Inhomogeneous Electron Gas
journal, November 1964

The zero‐order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules
journal, October 1996

The electronic structure of actinide-containing molecules: a challenge to applied quantum chemistry
journal, July 1991

Ambient pressure phase diagram of plutonium: A unified theory for α-Pu and δ-Pu
journal, August 2001

Using the electron localization function to correct for confinement physics in semi-local density functional theory
journal, May 2014

Electronic structure of fcc Th: Spin-orbit calculation with ${6 p}_{1 / 2}$ local orbital extension
journal, September 2001

All-electron four-component Dirac-Kohn-Sham procedure for large molecules and clusters containing heavy elements
journal, June 2008

Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992

Linear methods in band theory
journal, October 1975

A relativistic density functional formalism
journal, August 1979

Ab initio molecular simulations with numeric atom-centered orbitals
journal, November 2009

Inhomogeneous relativistic electron gas
journal, December 1978

An MCHF atomic-structure package for large-scale calculations
journal, April 2007

Volume collapse in the Kondo lattice
journal, July 1982

Subsystem functionals and the missing ingredient of confinement physics in density functionals
journal, September 2010

Relativistic quantum chemistry: the MOLFDIR program package
journal, June 1994

Spin-orbit coupling in the actinide elements: A critical evaluation of theoretical equilibrium volumes
journal, December 2000

Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994

The α-γ transition in cerium is a Mott transition
journal, September 1974

Kondo Volume Collapse and the $γ \to α$ Transition in Cerium
journal, October 1982